Drug Information

Drug ID:  NPD7819
Drug Name:  Ro-25-4094
Molecular Formula:  C33H44O8
Canonical SMILES:  CCCc1c(OCCCCCCc2cccc(c2CCC(=O)O)OCCCCCC(=O)O)ccc2c1OCCC2=O
Standard InCHI:  InChI=1S/C33H44O8/c1-2-11-27-30(18-16-26-28(34)20-23-41-33(26)27)40-21-8-4-3-6-12-24-13-10-14-29(25(24)17-19-32(37)38)39-22-9-5-7-15-31(35)36/h10,13-14,16,18H,2-9,11-12,15,17,19-23H2,1H3,(H,35,36)(H,37,38)
Standard InCHIKey:  KLENIMLYAFNVOB-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7819

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.9139 NPC475460
High Similarity 0.9139 NPC60413
High Similarity 0.9139 NPC309979
High Similarity 0.9139 NPC470107
High Similarity 0.9139 NPC307780
High Similarity 0.9128 NPC237208
High Similarity 0.9097 NPC474373
High Similarity 0.9085 NPC472799
High Similarity 0.9085 NPC210942
High Similarity 0.9085 NPC169990
High Similarity 0.9079 NPC72958
High Similarity 0.9079 NPC133856
High Similarity 0.9079 NPC478148
High Similarity 0.9079 NPC232645
High Similarity 0.9073 NPC10027
High Similarity 0.9073 NPC233267
High Similarity 0.9073 NPC6923
High Similarity 0.9073 NPC291049
High Similarity 0.9073 NPC476684
High Similarity 0.9073 NPC65775
High Similarity 0.9067 NPC125801
High Similarity 0.906 NPC236766
High Similarity 0.906 NPC271288
High Similarity 0.906 NPC197252
High Similarity 0.906 NPC134621
High Similarity 0.906 NPC29577
High Similarity 0.9054 NPC310340
High Similarity 0.9038 NPC299436
High Similarity 0.9026 NPC149618
High Similarity 0.9026 NPC89625
High Similarity 0.902 NPC217447
High Similarity 0.902 NPC87708
High Similarity 0.902 NPC40356
High Similarity 0.902 NPC273483
High Similarity 0.902 NPC154683
High Similarity 0.9013 NPC473466
High Similarity 0.9013 NPC474660
High Similarity 0.9013 NPC227122
High Similarity 0.9013 NPC295036
High Similarity 0.9007 NPC105415
High Similarity 0.9007 NPC145467
High Similarity 0.9007 NPC39195
High Similarity 0.9 NPC225173
High Similarity 0.9 NPC24136
High Similarity 0.9 NPC477955
High Similarity 0.9 NPC267509
High Similarity 0.9 NPC163846
High Similarity 0.9 NPC473927
High Similarity 0.9 NPC187282
High Similarity 0.9 NPC290133
High Similarity 0.8993 NPC66404
High Similarity 0.8993 NPC169591
High Similarity 0.8993 NPC68104
High Similarity 0.8993 NPC221432
High Similarity 0.8993 NPC257097
High Similarity 0.8993 NPC166138
High Similarity 0.8993 NPC106985
High Similarity 0.8993 NPC164980
High Similarity 0.8993 NPC185276
High Similarity 0.8993 NPC143896
High Similarity 0.8993 NPC310130
High Similarity 0.8993 NPC175504
High Similarity 0.8993 NPC149026
High Similarity 0.8993 NPC91560
High Similarity 0.8993 NPC150408
High Similarity 0.8993 NPC75049
High Similarity 0.8993 NPC18585
High Similarity 0.8993 NPC95123
High Similarity 0.8993 NPC39329
High Similarity 0.8986 NPC250755
High Similarity 0.8986 NPC469579
High Similarity 0.8986 NPC3188
High Similarity 0.8974 NPC210459
High Similarity 0.8968 NPC146211
High Similarity 0.8954 NPC178484
High Similarity 0.8954 NPC78835
High Similarity 0.8954 NPC209142
High Similarity 0.8954 NPC474417
High Similarity 0.8954 NPC204561
High Similarity 0.8954 NPC316960
High Similarity 0.8954 NPC317715
High Similarity 0.8954 NPC148945
High Similarity 0.8954 NPC309512
High Similarity 0.8954 NPC312549
High Similarity 0.8954 NPC149526
High Similarity 0.8947 NPC266499
High Similarity 0.8947 NPC223988
High Similarity 0.8947 NPC288036
High Similarity 0.8947 NPC65589
High Similarity 0.8947 NPC97029
High Similarity 0.8947 NPC158338
High Similarity 0.8947 NPC100985
High Similarity 0.8947 NPC97028
High Similarity 0.894 NPC308200
High Similarity 0.894 NPC12305
High Similarity 0.894 NPC10990
High Similarity 0.894 NPC300988
High Similarity 0.8938 NPC76647
High Similarity 0.8933 NPC235217
High Similarity 0.8933 NPC473015
High Similarity 0.8933 NPC469953
High Similarity 0.8933 NPC32470
High Similarity 0.8933 NPC209040
High Similarity 0.8933 NPC87486
High Similarity 0.8933 NPC473013
High Similarity 0.8933 NPC473014
High Similarity 0.8933 NPC124780
High Similarity 0.8926 NPC328164
High Similarity 0.8926 NPC265040
High Similarity 0.8926 NPC148757
High Similarity 0.8926 NPC161506
High Similarity 0.8926 NPC76372
High Similarity 0.8926 NPC324134
High Similarity 0.8926 NPC10937
High Similarity 0.8926 NPC144499
High Similarity 0.8926 NPC76338
High Similarity 0.8926 NPC296917
High Similarity 0.8926 NPC147145
High Similarity 0.8926 NPC306829
High Similarity 0.8926 NPC227579
High Similarity 0.8926 NPC37496
High Similarity 0.8926 NPC125855
High Similarity 0.8926 NPC220998
High Similarity 0.8926 NPC223500
High Similarity 0.8926 NPC167624
High Similarity 0.8926 NPC107572
High Similarity 0.8926 NPC78
High Similarity 0.8926 NPC166482
High Similarity 0.8926 NPC194432
High Similarity 0.8926 NPC66515
High Similarity 0.8926 NPC177354
High Similarity 0.8926 NPC1089
High Similarity 0.8926 NPC471639
High Similarity 0.8926 NPC64915
High Similarity 0.8926 NPC324436
High Similarity 0.8926 NPC228504
High Similarity 0.8926 NPC32739
High Similarity 0.8926 NPC202981
High Similarity 0.8926 NPC40833
High Similarity 0.8926 NPC166934
High Similarity 0.8926 NPC182852
High Similarity 0.8926 NPC471643
High Similarity 0.8924 NPC201800
High Similarity 0.8924 NPC473022
High Similarity 0.8919 NPC275734
High Similarity 0.8919 NPC69769
High Similarity 0.8917 NPC321399
High Similarity 0.891 NPC263483
High Similarity 0.891 NPC322459
High Similarity 0.891 NPC323627
High Similarity 0.891 NPC324358
High Similarity 0.891 NPC318527
High Similarity 0.8896 NPC474843
High Similarity 0.8889 NPC150928
High Similarity 0.8889 NPC472633
High Similarity 0.8889 NPC202595
High Similarity 0.8889 NPC325983
High Similarity 0.8889 NPC158866
High Similarity 0.8882 NPC132592
High Similarity 0.8882 NPC27221
High Similarity 0.8882 NPC256672
High Similarity 0.8882 NPC160821
High Similarity 0.8882 NPC35150
High Similarity 0.8882 NPC186397
High Similarity 0.8882 NPC7025
High Similarity 0.8882 NPC106328
High Similarity 0.8882 NPC37139
High Similarity 0.8882 NPC37135
High Similarity 0.8874 NPC181388
High Similarity 0.8874 NPC25844
High Similarity 0.8874 NPC285630
High Similarity 0.8874 NPC299011
High Similarity 0.8874 NPC472629
High Similarity 0.8874 NPC470322
High Similarity 0.8874 NPC196114
High Similarity 0.8874 NPC154217
High Similarity 0.8874 NPC127059
High Similarity 0.8868 NPC474350
High Similarity 0.8867 NPC81697
High Similarity 0.8867 NPC77794
High Similarity 0.8867 NPC278249
High Similarity 0.8867 NPC316816
High Similarity 0.8867 NPC223812
High Similarity 0.8867 NPC189650
High Similarity 0.8867 NPC107177
High Similarity 0.8867 NPC214166
High Similarity 0.8867 NPC125894
High Similarity 0.8867 NPC478086
High Similarity 0.8867 NPC85162
High Similarity 0.8861 NPC474351
High Similarity 0.8861 NPC474239
High Similarity 0.8861 NPC474187
High Similarity 0.8861 NPC475883
High Similarity 0.8859 NPC4743
High Similarity 0.8859 NPC279650
High Similarity 0.8859 NPC324386
High Similarity 0.8859 NPC96408
High Similarity 0.8859 NPC110969
High Similarity 0.8859 NPC105648
High Similarity 0.8859 NPC258630

Drug Structure

External Identifiers

TTD   DIB005785
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  568.30
ALogP  -3.132
MLogP  4.21
XLogP  6.946
HDA  5
HBD  2
Rotatable Bonds  23
TPSA  119.36
RO5 Violation  2